Information card for entry 4131003

Structure parameters

• Formula: C42 H43 Cl2 Co N3 O2
• Calculated formula: C42 H41 Cl2 Co N3 O2
• Title of publication: A Structurally Characterized Nonheme Cobalt-Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction.
• Authors of publication: Wang, Chun-Chieh; Chang, Hao-Ching; Lai, Yei-Chen; Fang, Huayi; Li, Chieh-Chin; Hsu, Hung-Kai; Li, Zong-Yan; Lin, Tien-Sung; Kuo, Ting-Shen; Neese, Frank; Ye, Shengfa; Chiang, Yun-Wei; Tsai, Ming-Li; Liaw, Wen-Feng; Lee, Way-Zen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14186 - 14189
• a: 20.9019 ± 0.0019 Å
• b: 8.624 ± 0.0007 Å
• c: 10.1737 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1833.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No